Information card for entry 4036747

Structure parameters

• Formula: C10 H2 Br2 Cl2 I2 N2
• Calculated formula: C10 H2 Br2 Cl2 I2 N2
• SMILES: Ic1c(c(Cl)cnc1Br)c1c(Cl)cnc(Br)c1I
• Title of publication: Chiral Hexahalogenated 4,4'-Bipyridines.
• Authors of publication: Mamane, V.; Peluso, P.; Aubert, E.; Cossu, S.; Pale, P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 11
• Pages of publication: 4576 - 4587
• a: 7.913 ± 0.005 Å
• b: 11.911 ± 0.009 Å
• c: 15.781 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1487.4 ± 1.9 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections included in the refinement: 0.0523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No